3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid

C17H23NO3 — CID 122034694

IUPAC3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCOCC(C3CCC3)C2)c1
InChIInChI=1S/C17H23NO3/c19-17(20)15-6-1-3-13(9-15)10-18-7-8-21-12-16(11-18)14-4-2-5-14/h1,3,6,9,14,16H,2,4-5,7-8,10-12H2,(H,19,20)
InChIKeyZUPNOJILIPOWJU-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.63
Rot. Bonds4

About 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid

3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid (PubChem CID 122034694) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid
PubChem CID122034694
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCOCC(C3CCC3)C2)c1
InChIInChI=1S/C17H23NO3/c19-17(20)15-6-1-3-13(9-15)10-18-7-8-21-12-16(11-18)14-4-2-5-14/h1,3,6,9,14,16H,2,4-5,7-8,10-12H2,(H,19,20)
InChIKeyZUPNOJILIPOWJU-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 136550798
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 154906261
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
CID 122034855
(3aR,6aR)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 124593335
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162

Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid (CID 122034694) is 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2CCOCC(C3CCC3)C2)c1.
What is the InChIKey of 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid?
The InChIKey is ZUPNOJILIPOWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-17(20)15-6-1-3-13(9-15)10-18-7-8-21-12-16(11-18)14-4-2-5-14/h1,3,6,9,14,16H,2,4-5,7-8,10-12H2,(H,19,20).
What are the key properties of 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid?
3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid is sourced from PubChem (CID 122034694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).